NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	266.13
Volume:	299.26
LogP:	5.082
LogD:	3.842
LogS:	-4.421
# Rotatable Bonds:	5
TPSA:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	2

MedChem Properties

QED Drug-Likeness Score:	0.795
Synthetic Accessibility Score:	2.49
Fsp3:	0.111
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.637
MDCK Permeability:	2.5014340280904435e-05
Pgp-inhibitor:	0.918
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	0.007
20% Bioavailability (F20%):	0.877
30% Bioavailability (F30%):	0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.056
Plasma Protein Binding (PPB):	101.05510711669922%
Volume Distribution (VD):	0.425
Pgp-substrate:	0.6656724214553833%

ADMET: Metabolism

CYP1A2-inhibitor:	0.954
CYP1A2-substrate:	0.362
CYP2C19-inhibitor:	0.878
CYP2C19-substrate:	0.067
CYP2C9-inhibitor:	0.659
CYP2C9-substrate:	0.891
CYP2D6-inhibitor:	0.961
CYP2D6-substrate:	0.942
CYP3A4-inhibitor:	0.535
CYP3A4-substrate:	0.257

ADMET: Excretion

Clearance (CL):	11.725
Half-life (T1/2):	0.441

ADMET: Toxicity

hERG Blockers:	0.011
Human Hepatotoxicity (H-HT):	0.027
Drug-inuced Liver Injury (DILI):	0.04
AMES Toxicity:	0.411
Rat Oral Acute Toxicity:	0.079
Maximum Recommended Daily Dose:	0.74
Skin Sensitization:	0.934
Carcinogencity:	0.437
Eye Corrosion:	0.006
Eye Irritation:	0.925
Respiratory Toxicity:	0.082

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC288411

Natural Product ID:	NPC288411
*Common Name:**	Magnolol
IUPAC Name:	2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
Synonyms:	Magnolol
Standard InCHIKey:	VVOAZFWZEDHOOU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
SMILES:	C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL180920
PubChem CID:	72300
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0002279] Benzene and substituted derivatives [CHEMONTID:0000041] Biphenyls and derivatives

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10479314]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10650079]
NPO23024	Epimedium koreanum	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12081149]
NPO17333	Valeriana officinalis	Species	Caprifoliaceae	Eukaryota	roots	n.a.	n.a.	PMID[12398547]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	stems	n.a.	n.a.	PMID[1517737]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[15577228]
NPO13465	Salvia broussonetii	Species	Lamiaceae	Eukaryota	roots	n.a.	n.a.	PMID[15969497]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16441070]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1659613]
NPO18811	Magnolia biondii	Species	Magnoliaceae	Eukaryota	n.a.	flower bud	n.a.	PMID[17628872]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	stem bark	n.a.	n.a.	PMID[17918910]
NPO17333	Valeriana officinalis	Species	Caprifoliaceae	Eukaryota	n.a.	root	n.a.	PMID[18164718]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	stem	n.a.	PMID[18175990]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	Stems; Barks	n.a.	n.a.	PMID[19086868]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO18811	Magnolia biondii	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19370929]
NPO11871	Illicium difengpi	Species	Schisandraceae	Eukaryota	stem bark	n.a.	n.a.	PMID[20411974]
NPO17333	Valeriana officinalis	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20853876]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21625478]
NPO23024	Epimedium koreanum	Species	Berberidaceae	Eukaryota	n.a.	root	n.a.	PMID[22051934]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22085682]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22672802]
NPO28043	Streblus asper	Species	Moraceae	Eukaryota	Roots	n.a.	n.a.	PMID[23434030]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	bark	n.a.	PMID[23823874]
NPO23024	Epimedium koreanum	Species	Berberidaceae	Eukaryota	aerial parts	herbal garden of Chungbuk National University, Cheongju, Korea	2012-Oct	PMID[24963714]
NPO5798	Chloranthus henryi	Species	Chloranthaceae	Eukaryota	Whole Plants	n.a.	n.a.	PMID[26558315]
NPO13745	Gynoxys verrucosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27057812]
NPO15190	Chloranthus fortunei	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27997206]
NPO17333	Valeriana officinalis	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28485933]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28485933]
NPO6698	Euphorbia pithyusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28671832]
NPO28043	Streblus asper	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[4093781]
NPO17333	Valeriana officinalis	Species	Caprifoliaceae	Eukaryota	n.a.	root	n.a.	PMID[547813]
NPO20412	Magnolia grandiflora	Species	Magnoliaceae	Eukaryota	Wood	n.a.	n.a.	PMID[7119806]
NPO18811	Magnolia biondii	Species	Magnoliaceae	Eukaryota	n.a.	flower bud	n.a.	PMID[7779269]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[9987830]
NPO23024	Epimedium koreanum	Species	Berberidaceae	Eukaryota	n.a.	aerial part	n.a.	Database[Article]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO10532	Pinus edulis	Species	Pinaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO10532	Pinus edulis	Species	Pinaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13018	Thelephora aurantiotincta	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30851	Magnolia liliflora	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11871	Illicium difengpi	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18811	Magnolia biondii	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30822	Flos magnoliae	Species	Lycaenidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17333	Valeriana officinalis	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3091	Sassafras randainense	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30805	Magnoliae officinalis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO20412	Magnolia grandiflora	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23024	Epimedium koreanum	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26419	Magnolia rostrata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11871	Illicium difengpi	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18811	Magnolia biondii	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23867	Magnoliae officinalis praeparata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO13441	Flos magnoliae offcinalis	Species	Lycaenidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3482	Alpinia flabellata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9133	Lathyrus latifolius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15826	Cortex magnoliae officinalis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26419	Magnolia rostrata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13730	Magnolia liliiflora	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20412	Magnolia grandiflora	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13018	Thelephora aurantiotincta	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3091	Sassafras randainense	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23024	Epimedium koreanum	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17333	Valeriana officinalis	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18811	Magnolia biondii	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23024	Epimedium koreanum	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17333	Valeriana officinalis	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20412	Magnolia grandiflora	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17166	Euphorbia palustris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO31493	Sassafras randalnense	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11871	Illicium difengpi	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO30851	Magnolia liliflora	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9133	Lathyrus latifolius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO23024	Epimedium koreanum	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18811	Magnolia biondii	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11871	Illicium difengpi	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25238	Rheum coreanum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10532	Pinus edulis	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23024	Epimedium koreanum	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13745	Gynoxys verrucosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15405	Suaeda maritima	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8721	Parectatosoma mocquerysi	Species	Anisacanthidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7009	Callyspongia spinosissima	Species	Callyspongiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5998	Echinoclathria subhispida	Species	Microcionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO273	Phyllobates bicolor	Species	Dendrobatidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13018	Thelephora aurantiotincta	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17333	Valeriana officinalis	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25238	Rheum coreanum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2070	Thioalkalivibrio versutus	Species	Ectothiorhodospiraceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11246	Ononis viscosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9538	Pterocarpus erinaceus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12018	Alternaria bataticola	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20412	Magnolia grandiflora	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2568	Posidonia oceanica	Species	Posidoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14455	Triunia erythrocarpa	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15992	Hypogymnia vittata	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9133	Lathyrus latifolius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18811	Magnolia biondii	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18026	Bipolaris sacchari	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13730	Magnolia liliiflora	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11592	Cuphea hyssopifolia	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26419	Magnolia rostrata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13617	Eria rigida	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4282	Fouquieria diguetii	Species	Fouquieriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17358	Sorbus torminalis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6698	Euphorbia pithyusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17166	Euphorbia palustris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2680	Holothuria squamifera	Species	Holothuriidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10048	Pyrus bourgaeana	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15514	Pedicularis rex	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3482	Alpinia flabellata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13465	Salvia broussonetii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10905	Baccharis truncata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27148	Chuquiraga erinacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28043	Streblus asper	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25118	Centaurea benedicta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14194	Mamestra brassicae	Species	0ctuidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5798	Chloranthus henryi	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2043	Pseudocyphellaria coronata	Species	Lobariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15190	Chloranthus fortunei	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14329	Sigillina signifera	Species	Polycitoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
EC50	6
IC50	46
Ki	2
MIC	37
Others	72
Potency	34

Activity Type	# Activity
Cell Line	43
CELL-LINE	3
Individual Protein	42
Organism	72
Others	31
Protein Complex	3
Protein-Protein Interaction	2
SINGLE PROTEIN	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	32000.0	nM	PMID[552699]
NPT927	Cell Line	PBMC	Homo sapiens	CC50	=	38600.0	nM	PMID[552700]
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	=	50600.0	nM	PMID[552700]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	CC50	=	99500.0	nM	PMID[552700]
NPT4254	Cell Line	SVR	Mus musculus	Inhibition	=	60.0	%	PMID[552701]
NPT4254	Cell Line	SVR	Mus musculus	Inhibition	=	77.0	%	PMID[552701]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	IC50	=	99500.0	nM	PMID[552701]
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	50600.0	nM	PMID[552701]
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	=	68300.0	nM	PMID[552702]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	5.0	ug.mL-1	PMID[552703]
NPT81	Cell Line	A549	Homo sapiens	IC50	>	5.0	ug.mL-1	PMID[552703]
NPT111	Cell Line	K562	Homo sapiens	IC50	>	5.0	ug.mL-1	PMID[552703]
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	70.0	%	PMID[552704]
NPT80	Cell Line	Raji	Homo sapiens	Activity	>	80.0	%	PMID[552704]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	28183.8	nM	PMID[552709]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	28183.8	nM	PMID[552709]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	22387.2	nM	PMID[552710]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	17782.8	nM	PMID[552710]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	28183.8	nM	PMID[552709]
NPT3	Individual Protein	Thioredoxin glutathione reductase	Schistosoma mansoni	Potency	=	56234.1	nM	PMID[552709]
NPT54	Individual Protein	Nonstructural protein 1	Influenza A virus	Potency	=	11220.2	nM	PMID[552709]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	15848.9	nM	PMID[552710]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	25118.9	nM	PMID[552709]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	17782.8	nM	PMID[552711]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	562.3	nM	PMID[552709]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	31622.8	nM	PMID[552710]
NPT1416	Individual Protein	Neuropeptide S receptor	Homo sapiens	Potency	=	12589.3	nM	PMID[552709]
NPT60	Individual Protein	Lysosomal alpha-glucosidase	Homo sapiens	Potency	=	31622.8	nM	PMID[552709]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[552710]
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	31622.8	nM	PMID[552710]
NPT1861	Individual Protein	Mitochondrial import inner membrane translocase subunit TIM10	Saccharomyces cerevisiae S288c	IC50	=	68300.0	nM	PMID[552709]
NPT4770	Individual Protein	High-affinity choline transporter	Homo sapiens	IC50	n.a.	2886.57	nM	PMID[552709]
NPT65	Cell Line	HepG2	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[552709]
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[552709]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	48000.0	nM	PMID[552716]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	62000.0	nM	PMID[552716]
NPT112	Cell Line	MOLT-4	Homo sapiens	IC50	=	58000.0	nM	PMID[552716]
NPT4770	Individual Protein	High-affinity choline transporter	Homo sapiens	IC50	n.a.	1703.9	nM	PMID[552709]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	9200.0	nM	PMID[552709]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	18887.6	nM	PMID[552709]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	11220.2	nM	PMID[552709]
NPT159	Individual Protein	Aberrant vpr protein	Human immunodeficiency virus 1	Potency	n.a.	63095.7	nM	PMID[552709]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-2.45	%	PMID[552718]
NPT1287	Individual Protein	Cannabinoid CB2 receptor	Homo sapiens	EC50	=	3280.0	nM	PMID[552719]
NPT4120	Individual Protein	G-protein coupled receptor 55	Homo sapiens	Inhibition	=	0.0	%	PMID[552719]
NPT1287	Individual Protein	Cannabinoid CB2 receptor	Homo sapiens	Efficacy	=	31.0	%	PMID[552719]
NPT232	Individual Protein	Cannabinoid CB1 receptor	Homo sapiens	Efficacy	=	62.0	%	PMID[552719]
NPT1287	Individual Protein	Cannabinoid CB2 receptor	Homo sapiens	Ki	=	1440.0	nM	PMID[552719]
NPT232	Individual Protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	=	3150.0	nM	PMID[552719]
NPT232	Individual Protein	Cannabinoid CB1 receptor	Homo sapiens	EC50	=	18300.0	nM	PMID[552719]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	20596.2	nM	PMID[552709]
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[552709]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	14581.0	nM	PMID[552709]
NPT71	Cell Line	HEK293	Homo sapiens	Inhibition	=	72.4	%	PMID[552721]
NPT161	Individual Protein	Rap guanine nucleotide exchange factor 4	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[552709]
NPT535	Individual Protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[552709]
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	35400.0	nM	PMID[552722]
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	38900.0	nM	PMID[552722]
NPT2341	Cell Line	NCI-H1975	Homo sapiens	IC50	>	40000.0	nM	PMID[552729]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	>	40000.0	nM	PMID[552729]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	57360.0	nM	PMID[552729]
NPT1820	Cell Line	NCI-H1650	Homo sapiens	IC50	=	56650.0	nM	PMID[552729]
NPT3377	Cell Line	PC-9		IC50	=	68980.0	nM	PMID[552729]
NPT2476	Cell Line	NCI-H441	Homo sapiens	IC50	=	58680.0	nM	PMID[552729]
NPT2466	Cell Line	NCI-H358	Homo sapiens	IC50	=	61230.0	nM	PMID[552729]
NPT4046	Individual Protein	Melatonin receptor 1A	Homo sapiens	Activity	=	40.24	%	PMID[552731]
NPT4047	Individual Protein	Melatonin receptor 1B	Homo sapiens	Activity	=	20.04	%	PMID[552731]
NPT81	Cell Line	A549	Homo sapiens	IC50	>	80000.0	nM	PMID[552736]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	>	80000.0	nM	PMID[552736]
NPT2341	Cell Line	NCI-H1975	Homo sapiens	IC50	=	87280.0	nM	PMID[552737]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	95570.0	nM	PMID[552737]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	82400.0	nM	PMID[552737]
NPT1820	Cell Line	NCI-H1650	Homo sapiens	IC50	=	66300.0	nM	PMID[552737]
NPT2476	Cell Line	NCI-H441	Homo sapiens	IC50	=	65800.0	nM	PMID[552737]
NPT396	Cell Line	T47D	Homo sapiens	IC50	=	69320.0	nM	PMID[552738]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	80000.0	nM	PMID[552738]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	80000.0	nM	PMID[552738]
NPT81	Cell Line	A549	Homo sapiens	IC50	>	80000.0	nM	PMID[552738]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	>	80000.0	nM	PMID[552738]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	48000.0	nM	PMID[552698]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	48000.0	nM	PMID[552698]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	750000.0	nM	PMID[552698]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	750000.0	nM	PMID[552698]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	69300.0	nM	PMID[552700]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	69300.0	nM	PMID[552701]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC90	>	100.0	uM	PMID[552701]
NPT27	Others	Unspecified		IC50	=	38600.0	nM	PMID[552701]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	EC50	=	3800.0	nM	PMID[552702]
NPT2	Others	Unspecified		Ratio CC50/EC50	=	18.0	n.a.	PMID[552702]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	Inhibition	<	25.0	%	PMID[552702]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	Inhibition	=	50.0	%	PMID[552702]
NPT2	Others	Unspecified		Activity	=	0.0	%	PMID[552704]
NPT2	Others	Unspecified		Activity	=	31.2	%	PMID[552704]
NPT2	Others	Unspecified		Activity	=	56.9	%	PMID[552704]
NPT2	Others	Unspecified		Activity	=	94.4	%	PMID[552704]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	40.0	%	PMID[552704]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	47000.0	nM	PMID[552706]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	23000.0	nM	PMID[552706]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	12.5	ug.mL-1	PMID[552707]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	6.25	ug.mL-1	PMID[552707]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	6.25	ug.mL-1	PMID[552707]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	50.0	ug.mL-1	PMID[552707]
NPT2909	Organism	Shigella flexneri	Shigella flexneri	MIC	>	50.0	ug.mL-1	PMID[552707]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	50.0	ug.mL-1	PMID[552707]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	12.5	ug.mL-1	PMID[552707]
NPT2	Others	Unspecified		IC50	=	14.9	ug.mL-1	PMID[552708]
NPT1	Others	Radical scavenging activity		IC50	=	38.5	ug.mL-1	PMID[552708]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PMID[552710]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PMID[552709]
NPT2	Others	Unspecified		Potency	=	20596.2	nM	PMID[552709]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	25118.9	nM	PMID[552711]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	17782.8	nM	PMID[552709]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	12.5	ug.mL-1	PMID[552712]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	12.5	ug.mL-1	PMID[552712]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	12.5	ug.mL-1	PMID[552712]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	25.0	ug.mL-1	PMID[552712]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	50.0	ug.mL-1	PMID[552712]
NPT2909	Organism	Shigella flexneri	Shigella flexneri	MIC	>	50.0	ug.mL-1	PMID[552712]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	50.0	ug.mL-1	PMID[552712]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	25.0	ug.mL-1	PMID[552713]
NPT1277	Organism	Staphylococcus epidermidis ATCC 12228	Staphylococcus epidermidis ATCC 12228	MIC	=	12.5	ug.mL-1	PMID[552713]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	12.5	ug.mL-1	PMID[552713]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	12.5	ug.mL-1	PMID[552713]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	12.5	ug.mL-1	PMID[552713]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	50.0	ug.mL-1	PMID[552713]
NPT2909	Organism	Shigella flexneri	Shigella flexneri	MIC	>	50.0	ug.mL-1	PMID[552713]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	50.0	ug.mL-1	PMID[552713]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC	>	50.0	ug.mL-1	PMID[552713]
NPT2227	Organism	Alcaligenes faecalis	Alcaligenes faecalis	MIC	>	50.0	ug.mL-1	PMID[552713]
NPT2643	Protein Complex	GABA-A receptor; GABA-A site (alpha1/beta2 interface)	Homo sapiens	Smax	=	963.0	%	PMID[552714]
NPT2643	Protein Complex	GABA-A receptor; GABA-A site (alpha1/beta2 interface)	Homo sapiens	EC50	=	36800.0	nM	PMID[552714]
NPT35	Others	n.a.		LogP	=	5.16	n.a.	PMID[552714]
NPT2643	Protein Complex	GABA-A receptor; GABA-A site (alpha1/beta2 interface)	Homo sapiens	Activity	=	357.0	%	PMID[552714]
NPT2	Others	Unspecified		Activity	=	50.1	%	PMID[552715]
NPT2	Others	Unspecified		Activity	=	23.9	%	PMID[552715]
NPT2	Others	Unspecified		Activity	=	-69.0	%	PMID[552715]
NPT2	Others	Unspecified		Activity	=	20.2	%	PMID[552715]
NPT2	Others	Unspecified		Activity	=	55.6	%	PMID[552715]
NPT2	Others	Unspecified		Activity	=	-74.6	%	PMID[552715]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	3696.4	nM	PMID[552709]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	8275.3	nM	PMID[552709]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[552716]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32.0	ug.mL-1	PMID[552716]
NPT1605	Organism	Enterococcus	Enterococcus	MIC	=	32.0	ug.mL-1	PMID[552716]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	32.0	ug ml-1	PMID[552716]
NPT1605	Organism	Enterococcus	Enterococcus	MBC	=	32.0	ug ml-1	PMID[552716]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	0.25	%	PMID[552718]
NPT2	Others	Unspecified		Ratio EC50	=	6.0	n.a.	PMID[552719]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	7.34	n.a.	PMID[552720]
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	IC50	=	8670.0	nM	PMID[552720]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	16.94	n.a.	PMID[552720]
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	IC50	=	3760.0	nM	PMID[552720]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	31.37	n.a.	PMID[552720]
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	IC50	=	2030.0	nM	PMID[552720]
NPT27	Others	Unspecified		CC50	=	63680.0	nM	PMID[552720]
NPT1173	Organism	Candida albicans SC5314	Candida albicans SC5314	IC50	=	7500.0	nM	PMID[552724]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	72.7	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	92.8	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	54.2	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	16.6	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	40.2	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	70.4	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	94.9	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	87.9	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	96.7	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	91.7	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	58.3	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	16.7	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	8.3	%	PMID[552725]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	52.2	%	PMID[552725]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	16.0	ug.mL-1	PMID[552726]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	25.0	ug.mL-1	PMID[552726]
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	=	25.0	ug.mL-1	PMID[552726]
NPT617	Organism	Danio rerio	Danio rerio	MTD	=	4.0	uM	PMID[552727]
NPT2	Others	Unspecified		IC50	=	2000.0	nM	PMID[552728]
NPT2	Others	Unspecified		Inhibition	=	29.8	%	PMID[552728]
NPT22158	CELL-LINE	HCC827	Homo sapiens	IC50	>	40000.0	nM	PMID[552729]
NPT2	Others	Unspecified		IC50	=	78160.0	nM	PMID[552729]
NPT35	Others	n.a.		Solubility	<	10.0	ug.mL-1	PMID[552729]
NPT35	Others	n.a.		Retention_time	=	14.33	min	PMID[552731]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-10.5	%	PMID[552732]
NPT35	Others	n.a.		LogP	=	4.8	n.a.	PMID[552733]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-7.691	%	PMID[552734]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.22	%	PMID[552735]
NPT22158	CELL-LINE	HCC827	Homo sapiens	IC50	=	94650.0	nM	PMID[552737]
NPT2	Others	Unspecified		IC50	=	92500.0	nM	PMID[552737]
NPT27	Others	Unspecified		T1/2	=	0.245	hr	PMID[552737]
NPT27	Others	Unspecified		CLH	=	94.0	ml/min	PMID[552737]
NPT21742	CELL-LINE	L02	Homo sapiens	IC50	>	80000.0	nM	PMID[552738]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC288411 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	305
0.1-0.2	1950
0.2-0.3	5024
0.3-0.4	13324
0.4-0.5	5527
0.5-0.6	8927
0.6-0.7	5831
0.7-0.8	1442
0.8-0.85	251
0.85-0.9	77
0.9-0.95	34
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9897	High Similarity	NPC138942
0.9896	High Similarity	NPC168829
0.96	High Similarity	NPC262365
0.9412	High Similarity	NPC296683
0.94	High Similarity	NPC54765
0.932	High Similarity	NPC308689
0.9231	High Similarity	NPC286222
0.9223	High Similarity	NPC44732
0.9216	High Similarity	NPC95344
0.9208	High Similarity	NPC271274
0.9175	High Similarity	NPC216520
0.9175	High Similarity	NPC82664
0.9175	High Similarity	NPC132271
0.9175	High Similarity	NPC292730
0.9167	High Similarity	NPC128062
0.9167	High Similarity	NPC151715
0.9135	High Similarity	NPC95716
0.9091	High Similarity	NPC225506
0.9082	High Similarity	NPC77492
0.9072	High Similarity	NPC26244
0.9062	High Similarity	NPC271440
0.9057	High Similarity	NPC473137
0.9057	High Similarity	NPC12656
0.9048	High Similarity	NPC228988
0.9048	High Similarity	NPC46940
0.899	High Similarity	NPC122005
0.899	High Similarity	NPC252821
0.899	High Similarity	NPC92730
0.898	High Similarity	NPC473388
0.8962	High Similarity	NPC35344
0.8962	High Similarity	NPC141003
0.8958	High Similarity	NPC45040
0.8942	High Similarity	NPC58865
0.8922	High Similarity	NPC219286
0.8922	High Similarity	NPC99557
0.8889	High Similarity	NPC225464
0.8878	High Similarity	NPC8392
0.8878	High Similarity	NPC274678
0.8846	High Similarity	NPC63698
0.8846	High Similarity	NPC61885
0.8812	High Similarity	NPC12221
0.8812	High Similarity	NPC51015
0.8807	High Similarity	NPC299180
0.88	High Similarity	NPC51333
0.88	High Similarity	NPC132078
0.88	High Similarity	NPC128723
0.88	High Similarity	NPC216468
0.88	High Similarity	NPC78119
0.8785	High Similarity	NPC715
0.8776	High Similarity	NPC76938
0.8774	High Similarity	NPC4493
0.8774	High Similarity	NPC476632
0.8774	High Similarity	NPC151537
0.8774	High Similarity	NPC165770
0.8774	High Similarity	NPC225679
0.8763	High Similarity	NPC204210
0.8762	High Similarity	NPC314187
0.875	High Similarity	NPC151477
0.8738	High Similarity	NPC474839
0.8725	High Similarity	NPC233827
0.8725	High Similarity	NPC108497
0.8713	High Similarity	NPC213730
0.8704	High Similarity	NPC195922
0.8704	High Similarity	NPC107240
0.87	High Similarity	NPC156313
0.87	High Similarity	NPC32674
0.8692	High Similarity	NPC228425
0.8692	High Similarity	NPC43525
0.8687	High Similarity	NPC32714
0.8687	High Similarity	NPC144682
0.8679	High Similarity	NPC13482
0.8667	High Similarity	NPC11554
0.8654	High Similarity	NPC248904
0.8649	High Similarity	NPC182240
0.8641	High Similarity	NPC119860
0.8641	High Similarity	NPC238696
0.8641	High Similarity	NPC323810
0.8627	High Similarity	NPC7686
0.8627	High Similarity	NPC91461
0.8627	High Similarity	NPC40258
0.8611	High Similarity	NPC322239
0.8611	High Similarity	NPC117846
0.8586	High Similarity	NPC152415
0.8586	High Similarity	NPC316301
0.8586	High Similarity	NPC27323
0.8586	High Similarity	NPC289769
0.8571	High Similarity	NPC473136
0.8571	High Similarity	NPC304541
0.8571	High Similarity	NPC475245
0.8571	High Similarity	NPC320439
0.8558	High Similarity	NPC117115
0.8557	High Similarity	NPC123273
0.8557	High Similarity	NPC318325
0.8557	High Similarity	NPC280347
0.8557	High Similarity	NPC70436
0.8557	High Similarity	NPC242240
0.8557	High Similarity	NPC177420
0.8545	High Similarity	NPC261973
0.8544	High Similarity	NPC269212
0.8544	High Similarity	NPC168393
0.8529	High Similarity	NPC294741
0.8529	High Similarity	NPC129373
0.8529	High Similarity	NPC248396
0.8529	High Similarity	NPC48730
0.8519	High Similarity	NPC250323
0.8515	High Similarity	NPC152097
0.8505	High Similarity	NPC141782
0.8505	High Similarity	NPC132720
0.8491	Intermediate Similarity	NPC233835
0.8482	Intermediate Similarity	NPC151197
0.8476	Intermediate Similarity	NPC21594
0.8476	Intermediate Similarity	NPC67250
0.8469	Intermediate Similarity	NPC192
0.8469	Intermediate Similarity	NPC55561
0.8468	Intermediate Similarity	NPC470760
0.8462	Intermediate Similarity	NPC261573
0.8462	Intermediate Similarity	NPC327811
0.8462	Intermediate Similarity	NPC254965
0.8462	Intermediate Similarity	NPC8931
0.8462	Intermediate Similarity	NPC120693
0.8454	Intermediate Similarity	NPC113460
0.8454	Intermediate Similarity	NPC25493
0.8438	Intermediate Similarity	NPC155393
0.8431	Intermediate Similarity	NPC260775
0.8426	Intermediate Similarity	NPC77772
0.8426	Intermediate Similarity	NPC260323
0.8426	Intermediate Similarity	NPC266937
0.8426	Intermediate Similarity	NPC470770
0.8426	Intermediate Similarity	NPC176279
0.8421	Intermediate Similarity	NPC31936
0.8411	Intermediate Similarity	NPC228343
0.8411	Intermediate Similarity	NPC202647
0.8411	Intermediate Similarity	NPC254833
0.8396	Intermediate Similarity	NPC228737
0.8384	Intermediate Similarity	NPC306074
0.8384	Intermediate Similarity	NPC155908
0.8381	Intermediate Similarity	NPC154899
0.8381	Intermediate Similarity	NPC239291
0.8381	Intermediate Similarity	NPC243677
0.8381	Intermediate Similarity	NPC233396
0.8381	Intermediate Similarity	NPC47284
0.8381	Intermediate Similarity	NPC303141
0.8378	Intermediate Similarity	NPC115808
0.8378	Intermediate Similarity	NPC308828
0.8367	Intermediate Similarity	NPC258219
0.8365	Intermediate Similarity	NPC470202
0.8365	Intermediate Similarity	NPC135784
0.8364	Intermediate Similarity	NPC268160
0.8351	Intermediate Similarity	NPC407
0.8351	Intermediate Similarity	NPC307235
0.8351	Intermediate Similarity	NPC23167
0.835	Intermediate Similarity	NPC211885
0.835	Intermediate Similarity	NPC12931
0.835	Intermediate Similarity	NPC72729
0.835	Intermediate Similarity	NPC70677
0.835	Intermediate Similarity	NPC130756
0.8349	Intermediate Similarity	NPC62867
0.8349	Intermediate Similarity	NPC166995
0.8349	Intermediate Similarity	NPC177962
0.8333	Intermediate Similarity	NPC201967
0.8333	Intermediate Similarity	NPC129176
0.8333	Intermediate Similarity	NPC175313
0.8333	Intermediate Similarity	NPC79241
0.8333	Intermediate Similarity	NPC6597
0.8333	Intermediate Similarity	NPC475078
0.8333	Intermediate Similarity	NPC475018
0.8333	Intermediate Similarity	NPC131868
0.8318	Intermediate Similarity	NPC201959
0.8318	Intermediate Similarity	NPC470039
0.8317	Intermediate Similarity	NPC222146
0.8304	Intermediate Similarity	NPC477136
0.8302	Intermediate Similarity	NPC92623
0.8302	Intermediate Similarity	NPC155072
0.8302	Intermediate Similarity	NPC135464
0.8302	Intermediate Similarity	NPC469913
0.8302	Intermediate Similarity	NPC113457
0.8302	Intermediate Similarity	NPC188677
0.8302	Intermediate Similarity	NPC53740
0.83	Intermediate Similarity	NPC162314
0.83	Intermediate Similarity	NPC306884
0.83	Intermediate Similarity	NPC147284
0.83	Intermediate Similarity	NPC94139
0.83	Intermediate Similarity	NPC3358
0.83	Intermediate Similarity	NPC210497
0.8288	Intermediate Similarity	NPC35797
0.8288	Intermediate Similarity	NPC192948
0.8288	Intermediate Similarity	NPC147179
0.8286	Intermediate Similarity	NPC272029
0.8286	Intermediate Similarity	NPC471511
0.8286	Intermediate Similarity	NPC102216
0.8286	Intermediate Similarity	NPC475225
0.8286	Intermediate Similarity	NPC30506
0.8286	Intermediate Similarity	NPC241891
0.8283	Intermediate Similarity	NPC300017
0.8273	Intermediate Similarity	NPC321589
0.8269	Intermediate Similarity	NPC477685
0.8269	Intermediate Similarity	NPC252105
0.8261	Intermediate Similarity	NPC251259
0.8261	Intermediate Similarity	NPC295034
0.8257	Intermediate Similarity	NPC224527

Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC288411 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	325
0.1-0.2	1071
0.2-0.3	1146
0.3-0.4	2876
0.4-0.5	1957
0.5-0.6	1162
0.6-0.7	510
0.7-0.8	84
0.8-0.85	9
0.85-0.9	5
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9184	High Similarity	NPD3020	Approved
0.9072	High Similarity	NPD2859	Approved
0.9072	High Similarity	NPD2860	Approved
0.8969	High Similarity	NPD2933	Approved
0.8969	High Similarity	NPD2934	Approved
0.8692	High Similarity	NPD7635	Approved
0.8687	High Similarity	NPD1809	Phase 2
0.8673	High Similarity	NPD845	Approved
0.8586	High Similarity	NPD1432	Clinical (unspecified phase)
0.8571	High Similarity	NPD2342	Discontinued
0.8411	Intermediate Similarity	NPD3022	Approved
0.8411	Intermediate Similarity	NPD3021	Approved
0.835	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.8317	Intermediate Similarity	NPD844	Approved
0.8269	Intermediate Similarity	NPD846	Approved
0.8269	Intermediate Similarity	NPD940	Approved
0.8235	Intermediate Similarity	NPD288	Approved
0.8087	Intermediate Similarity	NPD4589	Approved
0.807	Intermediate Similarity	NPD5303	Approved
0.807	Intermediate Similarity	NPD5304	Approved
0.8041	Intermediate Similarity	NPD111	Approved
0.8	Intermediate Similarity	NPD1242	Phase 1
0.7966	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7946	Intermediate Similarity	NPD2228	Approved
0.7946	Intermediate Similarity	NPD2229	Approved
0.7946	Intermediate Similarity	NPD2234	Approved
0.7931	Intermediate Similarity	NPD2286	Discontinued
0.7928	Intermediate Similarity	NPD6124	Clinical (unspecified phase)
0.7909	Intermediate Similarity	NPD4750	Phase 3
0.783	Intermediate Similarity	NPD3028	Approved
0.7788	Intermediate Similarity	NPD7159	Clinical (unspecified phase)
0.7759	Intermediate Similarity	NPD3091	Approved
0.7739	Intermediate Similarity	NPD7325	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD497	Approved
0.7692	Intermediate Similarity	NPD4093	Discontinued
0.7686	Intermediate Similarity	NPD1164	Approved
0.7652	Intermediate Similarity	NPD6671	Approved
0.7632	Intermediate Similarity	NPD495	Approved
0.7632	Intermediate Similarity	NPD498	Approved
0.7632	Intermediate Similarity	NPD496	Approved
0.7627	Intermediate Similarity	NPD3019	Approved
0.7627	Intermediate Similarity	NPD2932	Approved
0.7627	Intermediate Similarity	NPD4059	Approved
0.7607	Intermediate Similarity	NPD7330	Discontinued
0.7589	Intermediate Similarity	NPD1792	Phase 2
0.7565	Intermediate Similarity	NPD1476	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD2861	Phase 2
0.7523	Intermediate Similarity	NPD5700	Clinical (unspecified phase)
0.752	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1610	Phase 2
0.75	Intermediate Similarity	NPD3092	Approved
0.7479	Intermediate Similarity	NPD4626	Approved
0.7477	Intermediate Similarity	NPD1444	Approved
0.7477	Intermediate Similarity	NPD1445	Approved
0.7477	Intermediate Similarity	NPD968	Approved
0.744	Intermediate Similarity	NPD4625	Phase 3
0.7402	Intermediate Similarity	NPD4060	Phase 1
0.7398	Intermediate Similarity	NPD3094	Phase 2
0.7395	Intermediate Similarity	NPD4235	Clinical (unspecified phase)
0.7395	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD4908	Phase 1
0.7355	Intermediate Similarity	NPD1201	Approved
0.7333	Intermediate Similarity	NPD5238	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD3095	Discontinued
0.7333	Intermediate Similarity	NPD1751	Approved
0.7328	Intermediate Similarity	NPD5283	Phase 1
0.7328	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7323	Intermediate Similarity	NPD6405	Approved
0.7323	Intermediate Similarity	NPD6407	Approved
0.7315	Intermediate Similarity	NPD9273	Approved
0.7311	Intermediate Similarity	NPD1548	Phase 1
0.7311	Intermediate Similarity	NPD2226	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD9608	Approved
0.7297	Intermediate Similarity	NPD9610	Approved
0.7281	Intermediate Similarity	NPD5451	Approved
0.7273	Intermediate Similarity	NPD3143	Discontinued
0.7258	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD1651	Approved
0.7236	Intermediate Similarity	NPD1669	Approved
0.7207	Intermediate Similarity	NPD9500	Approved
0.7203	Intermediate Similarity	NPD709	Approved
0.7203	Intermediate Similarity	NPD6387	Discontinued
0.7193	Intermediate Similarity	NPD2684	Approved
0.719	Intermediate Similarity	NPD2667	Approved
0.719	Intermediate Similarity	NPD2668	Approved
0.7177	Intermediate Similarity	NPD1283	Approved
0.7164	Intermediate Similarity	NPD3400	Discontinued
0.7155	Intermediate Similarity	NPD228	Approved
0.7154	Intermediate Similarity	NPD2233	Approved
0.7154	Intermediate Similarity	NPD2232	Approved
0.7154	Intermediate Similarity	NPD3070	Discontinued
0.7154	Intermediate Similarity	NPD2230	Approved
0.7143	Intermediate Similarity	NPD9088	Approved
0.7143	Intermediate Similarity	NPD7636	Approved
0.7143	Intermediate Similarity	NPD5736	Approved
0.7131	Intermediate Similarity	NPD2688	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD9380	Clinical (unspecified phase)
0.7121	Intermediate Similarity	NPD5405	Approved
0.7121	Intermediate Similarity	NPD5404	Approved
0.7121	Intermediate Similarity	NPD2935	Discontinued
0.7121	Intermediate Similarity	NPD5406	Approved
0.7121	Intermediate Similarity	NPD5408	Approved
0.712	Intermediate Similarity	NPD4104	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD1470	Approved
0.712	Intermediate Similarity	NPD4103	Phase 2
0.7107	Intermediate Similarity	NPD5691	Approved
0.7097	Intermediate Similarity	NPD4659	Approved
0.7097	Intermediate Similarity	NPD6583	Phase 3
0.7097	Intermediate Similarity	NPD6582	Phase 2
0.7094	Intermediate Similarity	NPD9379	Approved
0.7094	Intermediate Similarity	NPD9377	Approved
0.7094	Intermediate Similarity	NPD5535	Approved
0.7087	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD9087	Approved
0.7073	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD1611	Approved
0.7063	Intermediate Similarity	NPD2195	Approved
0.7063	Intermediate Similarity	NPD2194	Approved
0.7063	Intermediate Similarity	NPD6584	Phase 3
0.7059	Intermediate Similarity	NPD7157	Approved
0.704	Intermediate Similarity	NPD5310	Approved
0.704	Intermediate Similarity	NPD5311	Approved
0.704	Intermediate Similarity	NPD6696	Suspended
0.7034	Intermediate Similarity	NPD1398	Phase 1
0.7031	Intermediate Similarity	NPD5156	Approved
0.7031	Intermediate Similarity	NPD3027	Phase 3
0.7031	Intermediate Similarity	NPD5155	Approved
0.7027	Intermediate Similarity	NPD1616	Discontinued
0.7023	Intermediate Similarity	NPD4097	Suspended
0.7016	Intermediate Similarity	NPD2562	Approved
0.7016	Intermediate Similarity	NPD2561	Approved
0.7008	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7008	Intermediate Similarity	NPD3635	Approved
0.7008	Intermediate Similarity	NPD3637	Approved
0.7008	Intermediate Similarity	NPD4208	Discontinued
0.7008	Intermediate Similarity	NPD3636	Approved
0.7	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7340	Approved
0.6992	Remote Similarity	NPD1980	Approved
0.6992	Remote Similarity	NPD3023	Approved
0.6992	Remote Similarity	NPD3847	Discontinued
0.6992	Remote Similarity	NPD1981	Approved
0.6992	Remote Similarity	NPD1983	Approved
0.6992	Remote Similarity	NPD3026	Approved
0.6992	Remote Similarity	NPD3421	Phase 3
0.6984	Remote Similarity	NPD1134	Approved
0.6984	Remote Similarity	NPD3055	Approved
0.6984	Remote Similarity	NPD2797	Approved
0.6984	Remote Similarity	NPD1131	Approved
0.6984	Remote Similarity	NPD1129	Approved
0.6984	Remote Similarity	NPD1135	Approved
0.6984	Remote Similarity	NPD1133	Approved
0.6984	Remote Similarity	NPD3053	Approved
0.6977	Remote Similarity	NPD2028	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD1793	Approved
0.6975	Remote Similarity	NPD1791	Approved
0.6975	Remote Similarity	NPD475	Phase 2
0.697	Remote Similarity	NPD3554	Approved
0.697	Remote Similarity	NPD3552	Approved
0.697	Remote Similarity	NPD3553	Approved
0.697	Remote Similarity	NPD3555	Approved
0.6967	Remote Similarity	NPD3024	Approved
0.6967	Remote Similarity	NPD3025	Approved
0.696	Remote Similarity	NPD4749	Approved
0.6953	Remote Similarity	NPD2605	Approved
0.6953	Remote Similarity	NPD3594	Approved
0.6953	Remote Similarity	NPD2606	Approved
0.6953	Remote Similarity	NPD3595	Approved
0.6949	Remote Similarity	NPD7843	Approved
0.6949	Remote Similarity	NPD1138	Approved
0.694	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD1535	Discovery
0.6935	Remote Similarity	NPD1281	Approved
0.6929	Remote Similarity	NPD4624	Approved
0.6929	Remote Similarity	NPD3691	Phase 2
0.6929	Remote Similarity	NPD3690	Phase 2
0.6923	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6663	Approved
0.6917	Remote Similarity	NPD255	Approved
0.6917	Remote Similarity	NPD256	Approved
0.6917	Remote Similarity	NPD2799	Discontinued
0.6912	Remote Similarity	NPD7003	Approved
0.6911	Remote Similarity	NPD6516	Phase 2
0.6911	Remote Similarity	NPD5846	Approved
0.6905	Remote Similarity	NPD8651	Approved
0.6903	Remote Similarity	NPD4658	Approved
0.6903	Remote Similarity	NPD4656	Approved
0.6884	Remote Similarity	NPD2420	Approved
0.6884	Remote Similarity	NPD7390	Discontinued
0.6884	Remote Similarity	NPD2421	Approved
0.6881	Remote Similarity	NPD688	Clinical (unspecified phase)
0.688	Remote Similarity	NPD1481	Phase 2
0.6875	Remote Similarity	NPD4212	Discontinued
0.687	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.687	Remote Similarity	NPD1613	Approved
0.6869	Remote Similarity	NPD9294	Approved
0.6866	Remote Similarity	NPD4477	Approved
0.6866	Remote Similarity	NPD4476	Approved
0.6864	Remote Similarity	NPD1139	Approved

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data